Mrv1652303302020032D          

 56 55  0  0  1  0            999 V2000
    8.0882    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5526    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   12.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    6.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 25 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 25 56  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB001102

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCC=CCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,27,29,43H,3-11,13,15-16,20-22,24-26,28,30-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1

> <INCHI_KEY>
JLYDNXJQTBLQKZ-VZUYHUTRSA-N

> <FORMULA>
C45H82NO8P

> <MOLECULAR_WEIGHT>
796.1082

> <EXACT_MASS>
795.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.89375624556125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docos-13-enoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
12.55977805247009

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
232.27830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(docos-13-enoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001102

> <GENERIC_NAME>
PE(18:3(6Z,9Z,12Z)/22:1(13Z))

$$$$